1-Pyrenebutyrylcholine
TL;DR: 1-Pyrenebutyrylcholine (CAS 57440-79-6) is a chemical compound with molecular formula C25H28BrNO2 and molecular weight 453.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trimethyl-[2-(4-pyren-1-ylbutanoyloxy)ethyl]azanium bromide
Also Known As: 1-Pyrenebutyrylcholine, 1-pyrene butyrylcholine, PBC [1-Pyrenebutyrylcholine bromide], trimethyl-[2-(4-pyren-1-ylbutanoyloxy)ethyl]azanium;bromide, 2-(4-(1-pyrenyl)butyryloxy-ethyl)trimethylammonium bromide
| Molecular Formula | C25H28BrNO2 |
|---|---|
| Molecular Weight | 453.13 g/mol |
| LogP | 2.1601 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 453.13034 |
| Heavy Atoms | 29 |
| Complexity | 539.0 |
Chemical Identifiers
| CAS Number | 57440-79-6 |
|---|---|
| SMILES | C[N+](C)(C)CCOC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1.[Br-] |
| InChIKey | HUYVZSJAWYAJHE-UHFFFAOYSA-M |
Product Overview
1-Pyrenebutyrylcholine (CAS 57440-79-6), with molecular formula C25H28BrNO2 and molecular weight 453.13 g/mol. IUPAC: trimethyl-[2-(4-pyren-1-ylbutanoyloxy)ethyl]azanium bromide.
Chemical Property Profile of 1-Pyrenebutyrylcholine
Property Insights of 1-Pyrenebutyrylcholine
The XLogP value of 2.1601 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Pyrenebutyrylcholine. With a topological polar surface area (TPSA) of 26.3 Ų, 1-Pyrenebutyrylcholine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Pyrenebutyrylcholine has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-Pyrenebutyrylcholine?
The CAS number of 1-Pyrenebutyrylcholine is 57440-79-6.
What is the molecular formula of 1-Pyrenebutyrylcholine?
The molecular formula of 1-Pyrenebutyrylcholine is C25H28BrNO2.
What is the molecular weight of 1-Pyrenebutyrylcholine?
The molecular weight of 1-Pyrenebutyrylcholine is 453.13 g/mol.
Where can I buy 1-Pyrenebutyrylcholine?
You can request a quote for 1-Pyrenebutyrylcholine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Pyrenebutyrylcholine?
Yes, KEHONG BIO provides custom synthesis services for 1-Pyrenebutyrylcholine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.